2-(tert-butylamino)-4-methylsulfanylbutanenitrile

C9H18N2S — CID 20825463

IUPAC2-(tert-butylamino)-4-methylsulfanylbutanenitrile
SMILESCSCCC(C#N)NC(C)(C)C
InChIInChI=1S/C9H18N2S/c1-9(2,3)11-8(7-10)5-6-12-4/h8,11H,5-6H2,1-4H3
InChIKeyOKKLUVOTNONYDV-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.02
Rot. Bonds4

About 2-(tert-butylamino)-4-methylsulfanylbutanenitrile

2-(tert-butylamino)-4-methylsulfanylbutanenitrile (PubChem CID 20825463) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-methylsulfanylbutanenitrile.

Molecular Properties

Compound Name2-(tert-butylamino)-4-methylsulfanylbutanenitrile
PubChem CID20825463
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name2-(tert-butylamino)-4-methylsulfanylbutanenitrile
SMILESCSCCC(C#N)NC(C)(C)C
InChIInChI=1S/C9H18N2S/c1-9(2,3)11-8(7-10)5-6-12-4/h8,11H,5-6H2,1-4H3
InChIKeyOKKLUVOTNONYDV-UHFFFAOYSA-N
XLogP2.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4-methylsulfanylbutanenitrile?
The IUPAC name of 2-(tert-butylamino)-4-methylsulfanylbutanenitrile (CID 20825463) is 2-(tert-butylamino)-4-methylsulfanylbutanenitrile.
What is the SMILES notation for 2-(tert-butylamino)-4-methylsulfanylbutanenitrile?
The canonical SMILES for 2-(tert-butylamino)-4-methylsulfanylbutanenitrile is CSCCC(C#N)NC(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)-4-methylsulfanylbutanenitrile?
The InChIKey is OKKLUVOTNONYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-9(2,3)11-8(7-10)5-6-12-4/h8,11H,5-6H2,1-4H3.
What are the key properties of 2-(tert-butylamino)-4-methylsulfanylbutanenitrile?
2-(tert-butylamino)-4-methylsulfanylbutanenitrile has a molecular weight of 186.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4-methylsulfanylbutanenitrile is sourced from PubChem (CID 20825463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).